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Information card for entry 2022494
Preview
| Coordinates | 2022494.cif |
|---|---|
| Structure factors | 2022494.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl[1-(4-methylphenyl)-1-oxopentan-2-yl]azanium chloride |
|---|---|
| Formula | C13 H20 Cl N O |
| Calculated formula | C13 H20 Cl N O |
| SMILES | [Cl-].O=C(c1ccc(cc1)C)C([NH2+]C)CCC |
| Title of publication | Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD) |
| Authors of publication | Rojkiewicz, Marcin; Kuś, Piotr; Ksiażek, Maria; Kusz, Joachim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| a | 7.1747 ± 0.0002 Å |
| b | 7.8832 ± 0.0002 Å |
| c | 24.9469 ± 0.0006 Å |
| α | 90° |
| β | 93.765 ± 0.002° |
| γ | 90° |
| Cell volume | 1407.94 ± 0.06 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271649 (current) | 2021-12-30 | cif/ hkl/ Adding structures of 2022492, 2022493, 2022494 via cif-deposit CGI script. |
2022494.cif 2022494.hkl |
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Users of the data should acknowledge the original authors of the
structural data.